Abstract. Free energy perturbation (FEP) methods provide a robust computational framework for predicting protein-ligand binding affinities and have seen in

This study reveals how subtle changes in ligand structure control signaling bias at the immunometabolic receptor GPR84, providing structural details for the rational design of drugs with tailored sign...

Accelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within this broader effort...

Apply for Principal Scientist (Computational Chemistry) job with Genentech in South San Francisco, California, United States of America. Research & Development at Genentech

Cannabidiol (CBD), a nonpsychoactive phytocannabinoid from Cannabis sativa, modulates the α7 nicotinic acetylcholine receptor (α7 nAChR), a key tar...

Founded in 2009 and headquartered in Cambridge, UK, Optibrium develops software and novel technologies to improve the efficiency and productivity of drug discovery. Our solutions support industry…

Measure mycobacterial growth on antibiotic plates and infer MICs

Umbrella sampling is a powerful tool to investigate the underlying free-energy landscapes that govern the permeation properties of small molecules through complex lipid bilayers. However, obtaining co...

Christian Hackenberger, co-founder of Tubulis, is excited that his team's initial research is now creating clinical impact

Nature Communications - SLCO2A1 (also known as OATP2A1) is responsible for the transport of eicosanoids, including prostaglandins (PGs), as well as of a subset of nonsteroidal anti-inflammatory...

This review maps key bottlenecks in turning fragment hits into lead compounds and highlights emerging solutions: integrated Design-Make-Test cycles, high-throughput assays, automation and modelling to...

Study by independent committee announced as concerns grow that immigration crackdown will hit fiscal plans

Two-Pore Domain K+ (K2P) channels are crucial determinants of the resting membrane potential and of cellular electrical excitability in many different cell types. TASK-1 and TASK-3 K2P channel activit...

Nature Structural & Molecular Biology - Riechmann et al. uncover structural features governing ubiquitin transfer from ubiquitin-activating E1 enzymes UBA1 and UBA6 to specific E2...

AbstractSummary. Lipid–protein interactions play essential roles in cellular signaling and membrane dynamics, yet their systematic characterization has lon

By learning directly from atomic motion, without the need for handcrafted descriptors, a graph neural network reveals how molecular systems change state, delivering accurate kinetics and atom-level in...

Date: 17 February 2026 Time: 15:00 CET Registration Abstract Reproducible analysis pipelines sound great in theory, but what does that look like in the life of a busy researcher doing biomolecular sy...

Type 1A topoisomerases relax torsional strain in DNA via a strand passage mechanism in which a protein-mediated DNA gate must open during the enzyme’s catalytic cycle. This gate-open conformational…

IRB Barcelona is seeking a talented and highly motivated Research Associate to join the Structural Bioinformatics and Network Biology group (https://sbnb.irbbarcelona.org), led by Dr. Patrick Aloy,...

Counteracting ligands stabilize glycine receptor states revealing mechanisms of pentameric ligand-gated channel allostery.

Learn more about applying for Associate Director, Computational Chemistry at Takeda Pharmaceutical